REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1znj_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.837 175.800 0.062 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.026 39.000 0.044 0.000 1.145 2 V N 1.690 121.730 119.914 0.210 0.000 2.392 2 V HA -0.362 4.419 4.120 1.101 0.000 0.249 2 V C 2.242 178.462 176.094 0.211 0.000 1.059 2 V CA 2.537 64.947 62.300 0.183 0.000 1.051 2 V CB -0.426 31.466 31.823 0.115 0.000 0.658 2 V HN 0.846 nan 8.190 nan 0.000 0.455 3 N N 0.764 119.572 118.700 0.179 0.000 2.120 3 N HA -0.263 5.138 4.740 1.101 0.000 0.188 3 N C 1.773 177.364 175.510 0.134 0.000 1.024 3 N CA 1.916 55.041 53.050 0.125 0.000 0.852 3 N CB -0.692 37.836 38.487 0.068 0.000 1.003 3 N HN 0.574 nan 8.380 nan 0.000 0.424 4 Q N -0.925 118.975 119.800 0.166 0.000 2.119 4 Q HA -0.140 4.861 4.340 1.101 0.000 0.201 4 Q C 1.916 178.034 176.000 0.197 0.000 0.972 4 Q CA 1.340 57.240 55.803 0.162 0.000 0.847 4 Q CB -0.245 28.606 28.738 0.187 0.000 0.903 4 Q HN 0.596 nan 8.270 nan 0.000 0.433 5 H N 0.526 119.675 119.070 0.132 0.000 2.319 5 H HA -0.116 4.499 4.556 0.097 0.000 0.299 5 H C 1.719 177.097 175.328 0.083 0.000 1.092 5 H CA 1.705 57.818 56.048 0.109 0.000 1.302 5 H CB -0.095 29.723 29.762 0.093 0.000 1.373 5 H HN 0.130 nan 8.280 nan 0.000 0.497 6 L N -1.166 120.110 121.223 0.089 0.000 2.027 6 L HA -0.191 4.810 4.340 1.101 0.000 0.206 6 L C 2.986 179.920 176.870 0.108 0.000 1.074 6 L CA 1.199 56.079 54.840 0.066 0.000 0.745 6 L CB -0.845 41.293 42.059 0.131 0.000 0.898 6 L HN 0.463 nan 8.230 nan 0.000 0.433 7 C N 0.785 120.154 119.300 0.116 0.000 2.413 7 C HA -0.139 4.982 4.460 1.101 0.000 0.276 7 C C 2.879 177.910 174.990 0.068 0.000 1.236 7 C CA 1.182 60.269 59.018 0.116 0.000 1.735 7 C CB -1.256 26.532 27.740 0.079 0.000 2.031 7 C HN 0.652 nan 8.230 nan 0.000 0.474 8 G N -0.833 107.984 108.800 0.028 0.000 2.443 8 G HA2 -0.172 4.449 3.960 1.101 0.000 0.219 8 G HA3 -0.172 4.449 3.960 1.101 0.000 0.219 8 G C 1.887 176.660 174.900 -0.211 0.000 1.131 8 G CA 1.188 46.268 45.100 -0.034 0.000 0.775 8 G HN 0.642 nan 8.290 nan 0.000 0.547 9 S N -0.142 115.416 115.700 -0.237 0.000 2.382 9 S HA -0.156 4.975 4.470 1.101 0.000 0.228 9 S C 2.140 176.548 174.600 -0.320 0.000 1.027 9 S CA 1.371 59.378 58.200 -0.321 0.000 0.991 9 S CB -0.480 62.503 63.200 -0.361 0.000 0.823 9 S HN 0.571 nan 8.310 nan 0.000 0.469 10 H N 0.651 119.648 119.070 -0.122 0.000 2.395 10 H HA 0.110 5.328 4.556 1.103 0.000 0.299 10 H C 2.221 177.483 175.328 -0.109 0.000 1.070 10 H CA 1.399 57.392 56.048 -0.092 0.000 1.356 10 H CB -0.348 29.379 29.762 -0.059 0.000 1.401 10 H HN 0.369 nan 8.280 nan 0.000 0.524 11 L N 0.968 122.176 121.223 -0.026 0.000 2.046 11 L HA -0.151 4.849 4.340 1.101 0.000 0.208 11 L C 2.825 179.569 176.870 -0.209 0.000 1.077 11 L CA 1.051 55.843 54.840 -0.079 0.000 0.747 11 L CB -0.308 41.731 42.059 -0.032 0.000 0.896 11 L HN 0.156 nan 8.230 nan 0.000 0.432 12 V N -2.961 116.767 119.914 -0.311 0.000 2.407 12 V HA -0.227 4.554 4.120 1.101 0.000 0.248 12 V C 2.023 177.999 176.094 -0.195 0.000 1.055 12 V CA 1.627 63.716 62.300 -0.352 0.000 1.049 12 V CB -0.722 30.899 31.823 -0.336 0.000 0.662 12 V HN 0.463 nan 8.190 nan 0.000 0.455 13 E N 1.243 121.363 120.200 -0.133 0.000 2.106 13 E HA -0.078 4.932 4.350 1.101 0.000 0.192 13 E C 2.394 178.998 176.600 0.007 0.000 0.984 13 E CA 1.296 57.672 56.400 -0.040 0.000 0.806 13 E CB -0.332 29.335 29.700 -0.055 0.000 0.750 13 E HN 0.741 nan 8.360 nan 0.000 0.458 14 A N 1.290 124.079 122.820 -0.051 0.000 1.898 14 A HA -0.107 4.874 4.320 1.101 0.000 0.216 14 A C 2.196 179.707 177.584 -0.123 0.000 1.181 14 A CA 0.802 52.808 52.037 -0.052 0.000 0.620 14 A CB -0.531 18.438 19.000 -0.051 0.000 0.819 14 A HN 0.111 nan 8.150 nan 0.000 0.442 15 L N -2.009 119.049 121.223 -0.276 0.000 2.083 15 L HA -0.198 4.802 4.340 1.101 0.000 0.209 15 L C 2.560 179.224 176.870 -0.344 0.000 1.083 15 L CA 1.752 56.291 54.840 -0.501 0.000 0.752 15 L CB -0.625 40.762 42.059 -1.120 0.000 0.899 15 L HN 0.609 nan 8.230 nan 0.000 0.433 16 Y N 0.342 120.468 120.300 -0.289 0.000 2.097 16 Y HA -0.318 4.893 4.550 1.102 0.000 0.282 16 Y C 2.328 178.242 175.900 0.024 0.000 1.152 16 Y CA 1.650 59.785 58.100 0.058 0.000 1.136 16 Y CB -0.093 38.431 38.460 0.105 0.000 0.975 16 Y HN -0.029 nan 8.280 nan 0.000 0.498 17 L N -0.758 120.443 121.223 -0.037 0.000 2.046 17 L HA -0.174 4.827 4.340 1.101 0.000 0.208 17 L C 2.524 179.323 176.870 -0.118 0.000 1.077 17 L CA 1.318 56.099 54.840 -0.098 0.000 0.747 17 L CB -1.434 40.633 42.059 0.013 0.000 0.896 17 L HN 0.202 nan 8.230 nan 0.000 0.432 18 V N -1.534 118.324 119.914 -0.092 0.000 2.358 18 V HA -0.286 4.495 4.120 1.101 0.000 0.246 18 V C 2.541 178.597 176.094 -0.063 0.000 1.047 18 V CA 1.630 63.887 62.300 -0.072 0.000 1.035 18 V CB -0.481 31.304 31.823 -0.063 0.000 0.658 18 V HN 0.500 nan 8.190 nan 0.000 0.452 19 C N -0.501 118.765 119.300 -0.057 0.000 2.466 19 C HA 0.332 5.453 4.460 1.101 0.000 0.278 19 C C 2.159 177.127 174.990 -0.036 0.000 1.288 19 C CA 0.346 59.366 59.018 0.004 0.000 1.722 19 C CB -1.235 26.587 27.740 0.138 0.000 2.017 19 C HN 0.829 nan 8.230 nan 0.000 0.488 20 G N 0.923 109.648 108.800 -0.126 0.000 2.596 20 G HA2 -0.332 4.288 3.960 1.101 0.000 0.304 20 G HA3 -0.332 4.288 3.960 1.101 0.000 0.304 20 G C 0.688 175.522 174.900 -0.109 0.000 1.189 20 G CA 0.669 45.665 45.100 -0.173 0.000 0.986 20 G HN 0.505 nan 8.290 nan 0.000 0.548 21 E N 1.032 121.190 120.200 -0.069 0.000 2.338 21 E HA -0.061 4.950 4.350 1.101 0.000 0.197 21 E C 2.678 179.260 176.600 -0.030 0.000 1.007 21 E CA 0.979 57.353 56.400 -0.044 0.000 0.849 21 E CB -0.027 29.654 29.700 -0.031 0.000 0.774 21 E HN 0.555 nan 8.360 nan 0.000 0.506 22 R N 0.569 121.060 120.500 -0.015 0.000 2.092 22 R HA 0.004 5.004 4.340 1.101 0.000 0.231 22 R C 1.317 177.612 176.300 -0.009 0.000 1.119 22 R CA 0.651 56.752 56.100 0.002 0.000 0.970 22 R CB -0.293 30.023 30.300 0.027 0.000 0.864 22 R HN 0.165 nan 8.270 nan 0.000 0.440 23 G N 0.501 109.307 108.800 0.009 0.000 2.750 23 G HA2 -0.229 4.392 3.960 1.101 0.000 0.228 23 G HA3 -0.229 4.392 3.960 1.101 0.000 0.228 23 G C -0.377 174.568 174.900 0.076 0.000 1.367 23 G CA -0.096 44.970 45.100 -0.057 0.000 0.871 23 G HN 0.371 nan 8.290 nan 0.000 0.560 24 F N -3.809 116.076 119.950 -0.107 0.000 2.741 24 F HA 0.768 5.948 4.527 1.089 0.000 0.311 24 F C -1.196 174.489 175.800 -0.192 0.000 1.149 24 F CA -2.144 55.819 58.000 -0.062 0.000 0.930 24 F CB 0.797 39.822 39.000 0.042 0.000 1.312 24 F HN 0.538 nan 8.300 nan 0.000 0.450 25 F N 2.089 122.179 119.950 0.233 0.000 2.427 25 F HA 0.455 5.638 4.527 1.093 0.000 0.346 25 F C -0.894 175.114 175.800 0.347 0.000 1.120 25 F CA -0.789 57.306 58.000 0.160 0.000 1.033 25 F CB 1.477 40.532 39.000 0.093 0.000 1.126 25 F HN 0.571 nan 8.300 nan 0.000 0.462 26 Y N 3.526 124.060 120.300 0.389 0.000 2.356 26 Y HA 0.464 5.639 4.550 1.041 0.000 0.334 26 Y C -0.325 175.718 175.900 0.239 0.000 0.958 26 Y CA -0.949 57.355 58.100 0.340 0.000 1.196 26 Y CB 0.929 39.600 38.460 0.352 0.000 1.137 26 Y HN 0.578 nan 8.280 nan 0.000 0.485 27 T N 4.990 119.359 114.554 -0.308 0.000 2.892 27 T HA 0.343 5.354 4.350 1.101 0.000 0.311 27 T C -1.904 172.504 174.700 -0.486 0.000 1.033 27 T CA -1.708 60.206 62.100 -0.310 0.000 0.991 27 T CB 1.352 70.163 68.868 -0.095 0.000 0.981 27 T HN 0.523 nan 8.240 nan 0.000 0.457 28 P HA 0.239 nan 4.420 nan 0.000 0.226 28 P C 0.374 177.600 177.300 -0.124 0.000 1.153 28 P CA 0.894 63.806 63.100 -0.313 0.000 0.777 28 P CB -0.069 31.555 31.700 -0.127 0.000 0.794 29 K N 0.000 120.335 120.400 -0.108 0.000 0.000 29 K HA 0.000 4.981 4.320 1.101 0.000 0.000 29 K CA 0.000 nan 56.287 nan 0.000 0.000 29 K CB 0.000 nan 32.500 nan 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000